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lines changed Original file line number Diff line number Diff line change @@ -7,46 +7,46 @@ variable len equal 4.0
77variable lenz equal 10.0
88
99dimension 2
10- units metal
11- boundary p p p
10+ units metal
11+ boundary p p p
1212
1313#lattice sq 1.0 origin 0.5 0.5 0.0
1414lattice hex 1.0 origin 0.5 0.5 0.0
1515
16- atom_style atomic
16+ atom_style atomic
1717
18- region box block 0 ${len} 0 ${len} 0.0 ${lenz}
18+ region box block 0 ${len} 0 ${len} -5 5
1919region atoms block 0 ${len} 0 ${len} 0.0 0.0
2020create_box 1 box
2121create_atoms 1 region atoms
2222
23- mass 1 1.0
23+ mass 1 1.0
2424
2525pair_style lj/cut ${rcut}
2626pair_coeff 1 1 0.0 1.0
2727
28- neighbor ${rskin} nsq
28+ neighbor ${rskin} nsq
2929
3030# set the minimum communication cut-off
3131comm_modify cutoff ${rcomm}
3232
33- compute v1 all voronoi/atom neighbors yes
34- compute volvor all reduce sum c_v1[1]
35- variable volsys equal lz*lx*ly
36- variable err equal c_volvor-v_volsys
37- thermo_style custom step c_volvor v_volsys vol v_err
38- thermo 1
33+ compute v1 all voronoi/atom neighbors yes
34+ compute volvor all reduce sum c_v1[1]
35+ variable volsys equal lz*lx*ly
36+ variable err equal c_volvor-v_volsys
37+ thermo_style custom step c_volvor v_volsys vol v_err
38+ thermo 1
3939
4040#
4141# TEST 1: Volume check for 2d bulk system
4242#
4343
44- run 0
44+ run 0
4545
4646#
4747# TEST 2: Volume check for 2d finite system
4848# add margins in x and y directions
4949#
5050
51- change_box all boundary f f p
52- run 0
51+ change_box all boundary f f p
52+ run 0
Original file line number Diff line number Diff line change @@ -11,7 +11,7 @@ lattice hex 1.0 origin 0.25 0.25 0.0
1111
1212atom_style atomic
1313
14- region box block 0 ${len} 0 ${len} 0.0 ${lenz}
14+ region box block 0 ${len} 0 ${len} -5 5
1515region atoms block 0 ${len} 0 ${len} 0.0 0.0
1616create_box 1 box
1717create_atoms 1 region atoms
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